# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FH213
_database_code_depnum_ccdc_archive 'CCDC 2178278'
loop_
_audit_author_name
_audit_author_address
'Marie CORDIER'
;CDIFX ISCR CNRS Univ Rennes  
France
;
_audit_update_record             
;
2022-06-10 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 25 juin 2020                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H53 N2 O3'
_chemical_formula_sum            'C31 H53 N2 O3'
_chemical_formula_weight         501.75
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.4068(13)
_cell_length_b                   44.744(8)
_cell_length_c                   8.8243(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.435(7)
_cell_angle_gamma                90
_cell_volume                     2915.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.4876
_cell_measurement_theta_max      27.1805
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.1046245
_diffrn_orient_matrix_UB_21      -0.0676028
_diffrn_orient_matrix_UB_31      -0.0531127
_diffrn_orient_matrix_UB_12      0.0089884
_diffrn_orient_matrix_UB_22      0.0192852
_diffrn_orient_matrix_UB_32      -0.0068407
_diffrn_orient_matrix_UB_13      0.0624595
_diffrn_orient_matrix_UB_23      0.0045357
_diffrn_orient_matrix_UB_33      0.0948561


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1108
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.997

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             1500.0
_diffrn_reflns_av_uneti/neti     0.0783
_diffrn_reflns_av_r_equivalents  0.101
_diffrn_reflns_number            5236
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.946
_reflns_number_total             5236
_reflns_number_gt                3825
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+27.6475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5236
_refine_ls_number_parameters     332
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1240
_refine_ls_wR_factor_ref         0.3456
_refine_ls_wR_factor_gt          0.3323
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.130

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8365(8) 0.15385(10) 2.1172(5) 0.0280(13) Uani 1 1 d . U . . .
O2 O 0.9513(8) 0.21816(10) 1.7237(5) 0.0270(13) Uani 1 1 d . U . . .
O3 O 0.8243(7) 0.08085(10) 1.4881(5) 0.0189(11) Uani 1 1 d . U . . .
N1 N 0.8683(8) 0.17707(11) 2.0386(6) 0.0145(12) Uani 1 1 d . U . . .
N2 N 0.9239(8) 0.20722(11) 1.8536(6) 0.0134(12) Uani 1 1 d . U . . .
C1 C 0.8505(10) 0.20764(14) 2.1063(7) 0.0141(14) Uani 1 1 d . U . . .
C2 C 0.6497(10) 0.21442(18) 2.1000(8) 0.0271(18) Uani 1 1 d . . . . .
H2A H 0.599499 0.214295 1.993897 0.041 Uiso 1 1 calc R U . . .
H2B H 0.631169 0.234142 2.144480 0.041 Uiso 1 1 calc R U . . .
H2C H 0.588599 0.199208 2.157367 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9290(12) 0.20780(16) 2.2692(8) 0.0282(19) Uani 1 1 d . . . . .
H3A H 0.927450 0.228215 2.309241 0.042 Uiso 1 1 calc R U . . .
H3B H 1.054079 0.200483 2.274025 0.042 Uiso 1 1 calc R U . . .
H3C H 0.856643 0.194789 2.330182 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9561(10) 0.22599(14) 1.9949(7) 0.0166(15) Uani 1 1 d . U . . .
C5 C 0.8819(14) 0.25717(15) 1.9635(8) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.879619 0.268152 2.059450 0.050 Uiso 1 1 calc R U . . .
H5B H 0.758675 0.255775 1.914825 0.050 Uiso 1 1 calc R U . . .
H5C H 0.959354 0.267727 1.896006 0.050 Uiso 1 1 calc R U . . .
C6 C 1.1584(11) 0.22659(18) 2.0318(9) 0.0295(19) Uani 1 1 d . . . . .
H6A H 1.201646 0.206320 2.056132 0.044 Uiso 1 1 calc R U . . .
H6B H 1.187237 0.239687 2.119386 0.044 Uiso 1 1 calc R U . . .
H6C H 1.217609 0.234145 1.944004 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8912(9) 0.17839(14) 1.8871(7) 0.0119(13) Uani 1 1 d . U . . .
C8 C 0.8798(9) 0.15353(13) 1.7809(7) 0.0097(13) Uani 1 1 d . . . . .
C9 C 0.8624(10) 0.12399(14) 1.8329(7) 0.0155(14) Uani 1 1 d . . . . .
H9 H 0.861645 0.120148 1.938733 0.019 Uiso 1 1 calc R U . . .
C10 C 0.8467(10) 0.10079(14) 1.7316(7) 0.0158(15) Uani 1 1 d . . . . .
H10 H 0.837426 0.080932 1.768351 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8791(10) 0.15803(14) 1.6238(7) 0.0153(14) Uani 1 1 d . . . . .
H11 H 0.888845 0.177801 1.586016 0.018 Uiso 1 1 calc R U . . .
C12 C 0.8646(10) 0.13462(14) 1.5227(7) 0.0142(14) Uani 1 1 d . . . . .
H12 H 0.868827 0.138228 1.416916 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8439(9) 0.10579(14) 1.5753(7) 0.0124(13) Uani 1 1 d . U . . .
C14 C 0.8236(10) 0.08389(14) 1.3251(7) 0.0149(14) Uani 1 1 d . U . . .
H14A H 0.940594 0.092069 1.296766 0.018 Uiso 1 1 calc R U . . .
H14B H 0.725238 0.097465 1.285999 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7939(10) 0.05296(14) 1.2609(7) 0.0139(14) Uani 1 1 d . . . . .
H15A H 0.675614 0.045315 1.289205 0.017 Uiso 1 1 calc R U . . .
H15B H 0.889492 0.039478 1.306001 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7969(10) 0.05259(14) 1.0875(7) 0.0147(14) Uani 1 1 d . . . . .
H16A H 0.702981 0.066424 1.042764 0.018 Uiso 1 1 calc R U . . .
H16B H 0.916007 0.059897 1.059532 0.018 Uiso 1 1 calc R U . . .
C17 C 0.7631(9) 0.02146(13) 1.0203(7) 0.0120(14) Uani 1 1 d . . . . .
H17A H 0.643161 0.014287 1.046960 0.014 Uiso 1 1 calc R U . . .
H17B H 0.855848 0.007558 1.066315 0.014 Uiso 1 1 calc R U . . .
C18 C 0.7689(10) 0.02088(13) 0.8472(7) 0.0134(14) Uani 1 1 d . . . . .
H18A H 0.677399 0.035071 0.801929 0.016 Uiso 1 1 calc R U . . .
H18B H 0.889352 0.027974 0.821251 0.016 Uiso 1 1 calc R U . . .
C19 C 0.7339(9) -0.00970(13) 0.7756(7) 0.0119(14) Uani 1 1 d . . . . .
H19A H 0.611864 -0.016614 0.798048 0.014 Uiso 1 1 calc R U . . .
H19B H 0.823415 -0.024104 0.821946 0.014 Uiso 1 1 calc R U . . .
C20 C 0.7462(10) -0.00935(13) 0.6037(7) 0.0128(14) Uani 1 1 d . . . . .
H20A H 0.658507 0.005404 0.558057 0.015 Uiso 1 1 calc R U . . .
H20B H 0.869025 -0.002716 0.581805 0.015 Uiso 1 1 calc R U . . .
C21 C 0.7083(10) -0.03960(14) 0.5290(7) 0.0138(14) Uani 1 1 d . . . . .
H21A H 0.584599 -0.046039 0.549229 0.017 Uiso 1 1 calc R U . . .
H21B H 0.794434 -0.054441 0.576221 0.017 Uiso 1 1 calc R U . . .
C22 C 0.7242(10) -0.03944(14) 0.3578(7) 0.0129(14) Uani 1 1 d . . . . .
H22A H 0.640021 -0.024313 0.310720 0.016 Uiso 1 1 calc R U . . .
H22B H 0.848789 -0.033464 0.337558 0.016 Uiso 1 1 calc R U . . .
C23 C 0.6823(10) -0.06953(14) 0.2840(7) 0.0142(14) Uani 1 1 d . . . . .
H23A H 0.558097 -0.075543 0.305178 0.017 Uiso 1 1 calc R U . . .
H23B H 0.766991 -0.084602 0.330972 0.017 Uiso 1 1 calc R U . . .
C24 C 0.6965(10) -0.06968(14) 0.1120(7) 0.0154(15) Uani 1 1 d . . . . .
H24A H 0.609499 -0.054978 0.064841 0.019 Uiso 1 1 calc R U . . .
H24B H 0.819713 -0.063144 0.090776 0.019 Uiso 1 1 calc R U . . .
C25 C 0.6593(10) -0.09991(14) 0.0385(7) 0.0137(14) Uani 1 1 d . . . . .
H25A H 0.535905 -0.106476 0.058944 0.016 Uiso 1 1 calc R U . . .
H25B H 0.746248 -0.114678 0.085243 0.016 Uiso 1 1 calc R U . . .
C26 C 0.6748(10) -0.09941(15) -0.1325(7) 0.0160(15) Uani 1 1 d . . . . .
H26A H 0.796668 -0.091961 -0.152275 0.019 Uiso 1 1 calc R U . . .
H26B H 0.584983 -0.085055 -0.178843 0.019 Uiso 1 1 calc R U . . .
C27 C 0.6452(10) -0.12964(14) -0.2109(7) 0.0166(15) Uani 1 1 d . . . . .
H27A H 0.741310 -0.143668 -0.172057 0.020 Uiso 1 1 calc R U . . .
H27B H 0.527235 -0.137955 -0.186003 0.020 Uiso 1 1 calc R U . . .
C28 C 0.6479(10) -0.12694(14) -0.3833(7) 0.0146(14) Uani 1 1 d . . . . .
H28A H 0.549873 -0.113144 -0.420560 0.018 Uiso 1 1 calc R U . . .
H28B H 0.764211 -0.117711 -0.406133 0.018 Uiso 1 1 calc R U . . .
C29 C 0.6255(10) -0.15600(14) -0.4718(7) 0.0156(14) Uani 1 1 d . . . . .
H29A H 0.512727 -0.166038 -0.446166 0.019 Uiso 1 1 calc R U . . .
H29B H 0.728330 -0.169434 -0.441923 0.019 Uiso 1 1 calc R U . . .
C30 C 0.6176(10) -0.15046(15) -0.6435(7) 0.0160(15) Uani 1 1 d . . . . .
H30A H 0.513409 -0.137222 -0.671988 0.019 Uiso 1 1 calc R U . . .
H30B H 0.728845 -0.139683 -0.666973 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6002(11) -0.17825(15) -0.7413(7) 0.0232(17) Uani 1 1 d . . . . .
H31A H 0.588627 -0.172495 -0.848794 0.035 Uiso 1 1 calc R U . . .
H31B H 0.492677 -0.189509 -0.717181 0.035 Uiso 1 1 calc R U . . .
H31C H 0.708176 -0.190731 -0.721323 0.035 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.281(7) . ?
O2 N2 1.277(7) . ?
O3 C13 1.356(7) . ?
O3 C14 1.445(7) . ?
N1 C7 1.362(8) . ?
N1 C1 1.502(8) . ?
N2 C7 1.350(8) . ?
N2 C4 1.507(8) . ?
C1 C3 1.509(9) . ?
C1 C2 1.514(10) . ?
C1 C4 1.539(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.509(11) . ?
C4 C5 1.517(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.453(8) . ?
C8 C11 1.400(9) . ?
C8 C9 1.409(9) . ?
C9 C10 1.369(9) . ?
C9 H9 0.9500 . ?
C10 C13 1.396(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(9) . ?
C12 H12 0.9500 . ?
C14 C15 1.505(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.532(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O3 C14 118.6(5) . . ?
O1 N1 C7 127.5(5) . . ?
O1 N1 C1 119.9(5) . . ?
C7 N1 C1 111.9(5) . . ?
O2 N2 C7 127.4(5) . . ?
O2 N2 C4 120.2(5) . . ?
C7 N2 C4 111.7(5) . . ?
N1 C1 C3 110.1(5) . . ?
N1 C1 C2 106.5(5) . . ?
C3 C1 C2 109.8(6) . . ?
N1 C1 C4 99.6(5) . . ?
C3 C1 C4 115.4(6) . . ?
C2 C1 C4 114.5(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C6 106.2(6) . . ?
N2 C4 C5 109.2(5) . . ?
C6 C4 C5 111.3(7) . . ?
N2 C4 C1 100.1(5) . . ?
C6 C4 C1 114.6(6) . . ?
C5 C4 C1 114.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N1 107.1(5) . . ?
N2 C7 C8 126.3(6) . . ?
N1 C7 C8 126.5(6) . . ?
C11 C8 C9 117.7(6) . . ?
C11 C8 C7 121.6(6) . . ?
C9 C8 C7 120.7(5) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C13 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C13 C10 H10 119.4 . . ?
C12 C11 C8 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C8 C11 H11 119.1 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
O3 C13 C12 125.9(6) . . ?
O3 C13 C10 114.9(5) . . ?
C12 C13 C10 119.2(6) . . ?
O3 C14 C15 106.1(5) . . ?
O3 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 . . ?
O3 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C16 111.9(5) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 112.5(5) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 112.7(5) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 114.3(5) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 112.5(5) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.5(5) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 113.5(5) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.1(5) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 113.7(5) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.9(5) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.7(5) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 114.6(5) . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 111.6(5) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 115.8(5) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 111.4(5) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 115.2(5) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C1 C3 41.5(9) . . . . ?
C7 N1 C1 C3 -148.0(6) . . . . ?
O1 N1 C1 C2 -77.5(7) . . . . ?
C7 N1 C1 C2 93.0(7) . . . . ?
O1 N1 C1 C4 163.2(6) . . . . ?
C7 N1 C1 C4 -26.4(7) . . . . ?
O2 N2 C4 C6 -77.6(8) . . . . ?
C7 N2 C4 C6 93.8(7) . . . . ?
O2 N2 C4 C5 42.5(9) . . . . ?
C7 N2 C4 C5 -146.1(7) . . . . ?
O2 N2 C4 C1 162.8(6) . . . . ?
C7 N2 C4 C1 -25.8(7) . . . . ?
N1 C1 C4 N2 28.6(6) . . . . ?
C3 C1 C4 N2 146.4(6) . . . . ?
C2 C1 C4 N2 -84.6(6) . . . . ?
N1 C1 C4 C6 -84.6(6) . . . . ?
C3 C1 C4 C6 33.2(8) . . . . ?
C2 C1 C4 C6 162.2(6) . . . . ?
N1 C1 C4 C5 145.2(6) . . . . ?
C3 C1 C4 C5 -97.0(7) . . . . ?
C2 C1 C4 C5 32.0(8) . . . . ?
O2 N2 C7 N1 -179.3(6) . . . . ?
C4 N2 C7 N1 10.1(7) . . . . ?
O2 N2 C7 C8 -0.1(11) . . . . ?
C4 N2 C7 C8 -170.8(6) . . . . ?
O1 N1 C7 N2 -179.2(6) . . . . ?
C1 N1 C7 N2 11.2(7) . . . . ?
O1 N1 C7 C8 1.7(11) . . . . ?
C1 N1 C7 C8 -167.9(6) . . . . ?
N2 C7 C8 C11 -8.6(11) . . . . ?
N1 C7 C8 C11 170.4(7) . . . . ?
N2 C7 C8 C9 173.8(7) . . . . ?
N1 C7 C8 C9 -7.3(11) . . . . ?
C11 C8 C9 C10 0.4(10) . . . . ?
C7 C8 C9 C10 178.1(7) . . . . ?
C8 C9 C10 C13 -1.2(11) . . . . ?
C9 C8 C11 C12 -0.9(10) . . . . ?
C7 C8 C11 C12 -178.6(7) . . . . ?
C8 C11 C12 C13 2.3(11) . . . . ?
C14 O3 C13 C12 -0.3(10) . . . . ?
C14 O3 C13 C10 -178.8(6) . . . . ?
C11 C12 C13 O3 178.5(7) . . . . ?
C11 C12 C13 C10 -3.0(11) . . . . ?
C9 C10 C13 O3 -178.8(6) . . . . ?
C9 C10 C13 C12 2.6(11) . . . . ?
C13 O3 C14 C15 -178.2(6) . . . . ?
O3 C14 C15 C16 -177.9(6) . . . . ?
C14 C15 C16 C17 -178.9(6) . . . . ?
C15 C16 C17 C18 -179.1(6) . . . . ?
C16 C17 C18 C19 -179.4(6) . . . . ?
C17 C18 C19 C20 -178.4(6) . . . . ?
C18 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C22 -178.9(6) . . . . ?
C20 C21 C22 C23 -178.8(6) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C22 C23 C24 C25 178.5(6) . . . . ?
C23 C24 C25 C26 -179.9(6) . . . . ?
C24 C25 C26 C27 177.9(6) . . . . ?
C25 C26 C27 C28 175.5(6) . . . . ?
C26 C27 C28 C29 178.2(6) . . . . ?
C27 C28 C29 C30 176.2(6) . . . . ?
C28 C29 C30 C31 178.5(6) . . . . ?

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#                                EMBEDDED FILES                                #
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#                                                                              #

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# .RES SHELXL file: job.res
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# ............... End of .RES file ........................................... #
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# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
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#===END OF CIF FILE FOR FH213                                                  #
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#                                                                              #
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